NP-MRD: Showing NP-Card for Hordeumflavin B (NP0011537)

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Record Information

Version

2.0

Created at

2021-01-05 21:11:36 UTC

Updated at

2021-07-15 17:09:13 UTC

NP-MRD ID

NP0011537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hordeumflavin B

Provided By

NPAtlas

Description

Hordeumflavin B belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). Hordeumflavin B is found in Monascus. Hordeumflavin B was first documented in 2013 (PMID: 23432151). Based on a literature review very few articles have been published on Hordeumflavin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 82 84  0  0  0  0            999 V2000
   10.5332    1.5327    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.9028    0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3676   -0.5827    0.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2281   -1.3644    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8986   -1.2770    1.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1363   -0.0215    1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8817    0.6252   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1198   -0.1988   -1.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7388   -0.5998   -0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1353   -1.4167   -1.8859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7516   -1.8876   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7982   -0.7916   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3637   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -1.1011   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7367   -1.8481    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.9555    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.1369    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.2153    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1294    0.7012    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0703    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.5849    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.3953    0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9324    0.8219    1.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1597    1.2146    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    1.3447   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4783    1.3388   -1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4095    0.2230   -1.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9914   -0.3449    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0215   -0.9565    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258    0.6767    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4208   -1.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7810    0.9577   -0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7894   -0.1158   -1.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4121    0.1492   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9042    0.9353    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    2.5521    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    1.5916    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    1.2980    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2117   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -0.8389    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6249   -0.8184    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -1.2342   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -2.4744    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -2.1398    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.5915    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.3584    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.7197    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.9960   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.5430   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1309   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.4014   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2361   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.3152    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.3276   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8466   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.5925   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.5497   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.6663   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.0744    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8860    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.6652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    2.5097    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.2763    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.1456    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3804   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    2.2906   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    1.6690   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3044    0.5454   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.6668   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7113   -1.1807   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480   -1.2236    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519   -1.9618    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102   -0.3439    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561    0.0960    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.1911    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241    1.3568    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4815   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6064   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8297   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.1890   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1101   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.0454   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 14  1  0  0  0  0
 34 18  1  0  0  0  0
 32 22  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 14 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  6  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   10.5332    1.5327    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.9028    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676   -0.5827    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -1.3644    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -1.2770    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -0.0215    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.6252   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.1988   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.5998   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.4167   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.8876   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.7916   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3637   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -1.1011   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7367   -1.8481    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.9555    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.1369    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.2153    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1294    0.7012    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0703    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.5849    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.3953    0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9324    0.8219    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    1.2146    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    1.3447   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4783    1.3388   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    0.2230   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9914   -0.3449    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0215   -0.9565    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258    0.6767    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4208   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.9577   -0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7894   -0.1158   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1492   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9042    0.9353    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    2.5521    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    1.5916    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    1.2980    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2117   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -0.8389    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6249   -0.8184    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -1.2342   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -2.4744    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -2.1398    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.5915    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.3584    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.7197    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.9960   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.5430   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1309   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.4014   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2361   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.3152    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.3276   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8466   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.5925   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.5497   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.6663   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.0744    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8860    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.6652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    2.5097    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.2763    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.1456    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3804   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    2.2906   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    1.6690   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3044    0.5454   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.6668   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7113   -1.1807   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480   -1.2236    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519   -1.9618    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102   -0.3439    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561    0.0960    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.1911    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241    1.3568    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4815   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6064   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8297   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.1890   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1101   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.0454   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 14  1  0
 34 18  1  0
 32 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  6
 23 63  1  0
 23 64  1  0
 25 65  1  1
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 33 80  1  0
 33 81  1  0
 34 82  1  6
M  END


  Mrv1652307012121543D          

 82 84  0  0  0  0            999 V2000
   10.5332    1.5327    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.9028    0.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3676   -0.5827    0.9294 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2281   -1.3644    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8986   -1.2770    1.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1363   -0.0215    1.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8817    0.6252   -0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1198   -0.1988   -1.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7388   -0.5998   -0.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1353   -1.4167   -1.8859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7516   -1.8876   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7982   -0.7916   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3637   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -1.1011   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7367   -1.8481    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.9555    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.1369    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.2153    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1294    0.7012    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0703    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.5849    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.3953    0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9324    0.8219    1.3145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1597    1.2146    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    1.3447   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4783    1.3388   -1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4095    0.2230   -1.1931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9914   -0.3449    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0215   -0.9565    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258    0.6767    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4208   -1.2368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7810    0.9577   -0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7894   -0.1158   -1.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4121    0.1492   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9042    0.9353    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    2.5521    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    1.5916    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    1.2980    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2117   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -0.8389    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6249   -0.8184    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -1.2342   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -2.4744    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -2.1398    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.5915    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.3584    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.7197    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.9960   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.5430   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1309   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.4014   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2361   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.3152    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.3276   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8466   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.5925   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.5497   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.6663   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.0744    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8860    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.6652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    2.5097    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.2763    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.1456    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3804   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    2.2906   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    1.6690   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3044    0.5454   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.6668   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7113   -1.1807   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480   -1.2236    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519   -1.9618    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102   -0.3439    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561    0.0960    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.1911    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241    1.3568    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4815   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6064   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8297   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.1890   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1101   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.0454   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 14  1  0  0  0  0
 34 18  1  0  0  0  0
 32 22  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 14 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 22 62  1  6  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  1  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 79  1  6  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0011537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@@]1([H])C(=O)O[C@@]2(C(=O)[C@]3([H])C([H])([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O5/c1-5-6-7-8-9-10-11-12-13-14-25(30)26-24-18-21-17-22(16-15-20(2)3)33-19-23(21)27(31)29(24,4)34-28(26)32/h20-24,26H,5-19H2,1-4H3/t21-,22-,23-,24-,26+,29+/m1/s1

> <INCHI_KEY>
SRIQXLDXMKFZIG-UHFFFAOYSA-N

> <FORMULA>
C29H48O5

> <MOLECULAR_WEIGHT>
476.698

> <EXACT_MASS>
476.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27149498504873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,7R,9S,11R)-6-dodecanoyl-3-methyl-11-(3-methylbutyl)-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
7.803704997666667

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.204005800387755

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.806349511569664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.149054808399606

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
134.18819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,7R,9S,11R)-6-dodecanoyl-3-methyl-11-(3-methylbutyl)-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
   10.5332    1.5327    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.9028    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676   -0.5827    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -1.3644    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -1.2770    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -0.0215    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.6252   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.1988   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.5998   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.4167   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.8876   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.7916   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3637   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -1.1011   -0.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7367   -1.8481    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.9555    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.1369    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.2153    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1294    0.7012    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.0703    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    1.5849    2.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    1.3953    0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9324    0.8219    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597    1.2146    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    1.3447   -0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4783    1.3388   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4095    0.2230   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9914   -0.3449    0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0215   -0.9565    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8258    0.6767    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4208   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.9577   -0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7894   -0.1158   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1492   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9042    0.9353    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    2.5521    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2637    1.5916    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    1.2980    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    1.2117   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873   -0.8389    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6249   -0.8184    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196   -1.2342   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312   -2.4744    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -2.1398    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -1.5915    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -0.3584    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    0.7197    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    0.9960   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    1.5430   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -1.1309   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.4014   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.2361   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -1.3152    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.3276   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8466   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.5925   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.5497   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.6663   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.0744    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8860    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.6652    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    2.5097    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.2763    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.1456    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3804   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    2.2906   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    1.6690   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3044    0.5454   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.6668   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7113   -1.1807   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0480   -1.2236    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4519   -1.9618    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9102   -0.3439    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3561    0.0960    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.1911    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1241    1.3568    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.4815   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.6064   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    1.8297   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -0.1890   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.1101   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.0454   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 14  1  0
 34 18  1  0
 32 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 14 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 22 62  1  6
 23 63  1  0
 23 64  1  0
 25 65  1  1
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  6
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  6
 33 80  1  0
 33 81  1  0
 34 82  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.533   1.533   1.349  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.239   0.903   0.821  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.368  -0.583   0.929  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.228  -1.364   0.433  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.899  -1.277   1.029  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.136  -0.022   1.064  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.882   0.625  -0.266  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.120  -0.199  -1.241  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.739  -0.600  -0.771  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.135  -1.417  -1.886  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.752  -1.888  -1.552  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.798  -0.792  -1.332  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.135   0.364  -1.453  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.596  -1.101  -0.957  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.737  -1.848   0.306  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.174  -2.955   0.533  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.578  -1.137   1.184  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.437   0.215   0.797  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.129   0.701   1.384  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.534   1.070   1.247  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.415   1.585   2.369  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.773   1.395   0.520  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.932   0.822   1.315  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.160   1.215   0.793  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.170   1.345  -0.561  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.478   1.339  -1.216  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.409   0.223  -1.193  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.991  -0.345   0.022  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.021  -0.957   0.981  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.826   0.677   0.809  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.158   0.421  -1.237  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.781   0.958  -0.902  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.789  -0.116  -1.228  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.412   0.149  -0.694  0.00  0.00           C+0
HETATM   35  H   UNK     0      10.904   0.935   2.196  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.313   2.552   1.717  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.264   1.592   0.526  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.431   1.298   1.416  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.176   1.212  -0.262  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.287  -0.839   0.300  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.625  -0.818   2.006  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.220  -1.234  -0.696  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.531  -2.474   0.503  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.235  -2.140   0.661  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.023  -1.591   2.127  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.060  -0.358   1.384  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.357   0.720   1.815  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.799   0.996  -0.755  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.267   1.543  -0.058  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.631  -1.131  -1.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.990   0.401  -2.163  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.151   0.236  -0.418  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.808  -1.315   0.104  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.743  -2.328  -2.087  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.080  -0.847  -2.840  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.778  -2.592  -0.684  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.444  -2.550  -2.412  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.041  -1.666  -1.806  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.663  -0.074   1.329  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.320   0.886   2.471  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.193   1.665   0.949  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.904   2.510   0.555  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.856  -0.276   1.272  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.876   1.146   2.353  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.724   2.380  -0.759  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.013   2.291  -0.844  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.284   1.669  -2.311  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.304   0.545  -1.856  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.042  -0.667  -1.809  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.711  -1.181  -0.288  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.048  -1.224   0.531  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.452  -1.962   1.305  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.910  -0.344   1.911  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.356   0.096   1.589  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.550   1.191   0.162  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.124   1.357   1.333  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.370   0.482  -2.320  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.209  -0.606  -0.881  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.577   1.830  -1.571  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.708  -0.189  -2.343  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.106  -1.110  -0.845  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.946   1.045  -1.156  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   54   55                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   34   58                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   31   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   30   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   74   75   76                                             
CONECT   31   25   32   77   78                                             
CONECT   32   31   33   22   79                                             
CONECT   33   32   34   80   81                                             
CONECT   34   33   14   18   82                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   14                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
   10.5332    1.5327    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.9028    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2281   -1.3644    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8986   -1.2770    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -0.0215    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    0.6252   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -0.1988   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -0.5998   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.4167   -1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.8876   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -0.7916   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.3637   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7367   -1.8481    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -2.9555    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.1369    1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.2153    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7735    1.3953    0.5198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9324    0.8219    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4095    0.2230   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8258    0.6767    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4208   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.9577   -0.9020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7894   -0.1158   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1492   -0.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9042    0.9353    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2637    1.5916    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7433   -2.3276   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.8466   -2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.5925   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -2.5497   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.6663   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -0.0744    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    0.8860    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9035    2.5097    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -0.2763    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.1456    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    2.3804   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    2.2906   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842    1.6690   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₅

Average Mass

476.6980 Da

Monoisotopic Mass

476.35017 Da

IUPAC Name

(1S,3S,6S,7R,9S,11R)-6-dodecanoyl-3-methyl-11-(3-methylbutyl)-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

Traditional Name

(1S,3S,6S,7R,9S,11R)-6-dodecanoyl-3-methyl-11-(3-methylbutyl)-4,12-dioxatricyclo[7.4.0.0^{3,7}]tridecane-2,5-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)C1C2CC3CC(CCC(C)C)OCC3C(=O)C2(C)OC1=O

InChI Identifier

InChI=1S/C29H48O5/c1-5-6-7-8-9-10-11-12-13-14-25(30)26-24-18-21-17-22(16-15-20(2)3)33-19-23(21)27(31)29(24,4)34-28(26)32/h20-24,26H,5-19H2,1-4H3

InChI Key

SRIQXLDXMKFZIG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monascus	NPAtlas	23432151

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-acyloxy ketones

Alternative Parents

Substituents

Alpha-acyloxy ketone
1,3-dicarbonyl compound
Oxane
Gamma butyrolactone
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.64	ALOGPS
logP	7.8	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	134.19 m³·mol⁻¹	ChemAxon
Polarizability	57.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA001553

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ansari MP, Puri A, Ali M, Panda BP: Five new secondary metabolites from Monascus purpureus-fermented Hordeum vulgare and Sorghum bicolor. Nat Prod Res. 2013 Oct;27(20):1848-55. doi: 10.1080/14786419.2013.768990. Epub 2013 Feb 22. [PubMed:23432151 ]

Showing NP-Card for Hordeumflavin B (NP0011537)

MOL for NP0011537 (Hordeumflavin B)

3D MOL for NP0011537 (Hordeumflavin B)

3D SDF for NP0011537 (Hordeumflavin B)

3D-SDF for NP0011537 (Hordeumflavin B)

PDB for NP0011537 (Hordeumflavin B)

3D PDB for NP0011537 (Hordeumflavin B)

SMILES for NP0011537 (Hordeumflavin B)

INCHI for NP0011537 (Hordeumflavin B)

Structure for NP0011537 (Hordeumflavin B)

3D Structure for NP0011537 (Hordeumflavin B)